posted on 2023-11-29, 19:33authored byReum N. Scott, Claire E. Frank, Maya M. Martirossyan, Phillip J. Milner, Julia Dshemuchadse
Metal–organic frameworks (MOFs) are crystalline
materials
that self-assemble from inorganic nodes and organic linkers, and isoreticular
chemistry allows for modular and synthetic reagents of various sizes.
In this study, a MOF’s componentsmetal nodes and organic
linkersare constructed in a coarse-grained model from isotropic
beads, retaining the basic symmetries of the molecular components.
Lennard-Jones and Weeks–Chandler–Andersen pair potentials
are used to model attractive and repulsive particle interactions,
respectively. We analyze the crystallinity of the self-assembled products
and explore the role of modulatorsmolecules that compete with
the organic linkers in binding to the metal nodes, and which we construct
analogouslyduring the self-assembly process of defect-engineered
MOFs. The coarse-grained simulation allows for the uncoupling of experimentally
interdependent variables to broadly map and determine essential MOF
self-assembly conditions, among which are properties of the modulator:
binding strength, size (steric hindrance), and concentration. Of these,
the simulated modulator’s binding strength has the most pronounced
effect on the resulting MOF’s crystal size.